4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one

C18H26N4O3S — CID 71793156

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3cccs3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H26N4O3S/c1-3-21-17(19-22(18(21)24)10-11-25-2)14-6-8-20(9-7-14)16(23)13-15-5-4-12-26-15/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyLKALWYYPMFJENG-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.72
Rot. Bonds7

About 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 71793156) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID71793156
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)Cc3cccs3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H26N4O3S/c1-3-21-17(19-22(18(21)24)10-11-25-2)14-6-8-20(9-7-14)16(23)13-15-5-4-12-26-15/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyLKALWYYPMFJENG-UHFFFAOYSA-N
XLogP1.72
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 71793156) is 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)Cc3cccs3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is LKALWYYPMFJENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-21-17(19-22(18(21)24)10-11-25-2)14-6-8-20(9-7-14)16(23)13-15-5-4-12-26-15/h4-5,12,14H,3,6-11,13H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 378.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).